methyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate

C13H18N4O3 — CID 106303461

IUPACmethyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate
SMILESCCn1cnnc1CNC(C)c1ccc(C(=O)OC)o1
InChIInChI=1S/C13H18N4O3/c1-4-17-8-15-16-12(17)7-14-9(2)10-5-6-11(20-10)13(18)19-3/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyIEFWQBLXETVCAH-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.53
Rot. Bonds6

About methyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate

methyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate (PubChem CID 106303461) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate
PubChem CID106303461
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Namemethyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate
SMILESCCn1cnnc1CNC(C)c1ccc(C(=O)OC)o1
InChIInChI=1S/C13H18N4O3/c1-4-17-8-15-16-12(17)7-14-9(2)10-5-6-11(20-10)13(18)19-3/h5-6,8-9,14H,4,7H2,1-3H3
InChIKeyIEFWQBLXETVCAH-UHFFFAOYSA-N
XLogP1.53
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate (CID 106303461) is methyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate is CCn1cnnc1CNC(C)c1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate?
The InChIKey is IEFWQBLXETVCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-4-17-8-15-16-12(17)7-14-9(2)10-5-6-11(20-10)13(18)19-3/h5-6,8-9,14H,4,7H2,1-3H3.
What are the key properties of methyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate?
methyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]ethyl]furan-2-carboxylate is sourced from PubChem (CID 106303461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).